NCID-ZINC05640553

MMsINC code: MMs02481812

• Type: Neutral
• Formula: C₂₇H₂₉NO₉
• SMILES: O1C2Oc3c(cc(O)c4c3C(=O)c3c(C4=O)c(O)c4CCC(O)(Cc4c3)C)C1(C)C(O)C(N(C)C)C2O
• InChI: InChI=1/C27H29NO9/c1-26(35)6-5-11-10(9-26)7-12-15(19(11)30)21(32)16-14(29)8-13-23(17(16)20(12)31)36-25-22(33)18(28(3)4)24(34)27(13,2)37-25/h7-8,18,22,24-25,29-30,33-35H,5-6,9H2,1-4H3/t18-,22+,24-,25+,26-,27+/m0/s1

Potential Energy
Epot(MMFF94)=198.182 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 511.527 g/mol
• logS: -3.87145
• SlogP: 1.04024
• Reactive groups: 0

Topological Properties

• Globularity: 0.0924837
• Sterimol/B1: 2.95339
• Sterimol/B2: 4.1865
• Sterimol/B3: 5.1598
• Sterimol/B4: 7.63644
• Sterimol/L: 18.4571

Surface and Volume Properties

• Accessible surface: 714.34
• Positive charged surface: 534.084
• Negative charged surface: 180.255
• Volume: 446.75
• Hydrophobic surface: 431.507
• Hydrophilic surface: 282.833

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 10
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0